N-methyl-2-[(1-methyl-3-propyl-1H-pyrazol-5-yl)formamido]butanamide

• ChemBase编号: 492325
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC(C(=O)NC)CC
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NC(C(=O)NC)CC)C
• InChI: InChI=1S/C13H22N4O2/c1-5-7-9-8-11(17(4)16-9)13(19)15-10(6-2)12(18)14-3/h8,10H,5-7H2,1-4H3,(H,14,18)(H,15,19)
• InChIKey: YAIRBIMUDZNKIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(1-methyl-3-propyl-1H-pyrazol-5-yl)formamido]butanamide
• IUPAC传统名: N-methyl-2-[(2-methyl-5-propylpyrazol-3-yl)formamido]butanamide
• 别名: 1-methyl-N-{1-[(methylamino)carbonyl]propyl}-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.409288
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.65781033
• LogD (pH = 7.4): 0.6579003
• Log P: 0.6579014
• 摩尔折射率: 84.4548 cm^3
• 极化性: 27.635035 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.2
• LOG S: -2.62
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6